GENERAL INFO
| Title: | coumoxystrobin_CONF112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423225 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C13 | 1.344661 |
| O1 | C14 | 1.360757 |
| O2 | C18 | 1.340834 |
| O2 | C21 | 1.407510 |
| O3 | C14 | 1.199022 |
| O4 | C29 | 1.335140 |
| O4 | C31 | 1.417471 |
| O5 | C30 | 1.325932 |
| O5 | C32 | 1.412167 |
| O6 | C29 | 1.206357 |
| C7 | H34 | 1.091678 |
| C7 | C8 | 1.501051 |
| C7 | H33 | 1.090736 |
| C7 | C9 | 1.529334 |
| C8 | C14 | 1.464226 |
| C8 | C10 | 1.355440 |
| C9 | C12 | 1.522672 |
| C9 | H35 | 1.093578 |
| C9 | H36 | 1.095645 |
| C10 | C15 | 1.497410 |
| C10 | C11 | 1.446443 |
| C11 | C16 | 1.402361 |
| C11 | C13 | 1.391150 |
| C12 | C20 | 1.521674 |
| C12 | H37 | 1.093680 |
| C12 | H38 | 1.094561 |
| C13 | C17 | 1.388396 |
| C15 | H39 | 1.085251 |
| C15 | H40 | 1.091604 |
| C15 | H41 | 1.091684 |
| C16 | H42 | 1.081795 |
| C16 | C19 | 1.372878 |
| C17 | C18 | 1.384292 |
| C17 | H43 | 1.080651 |
| C18 | C19 | 1.401923 |
| C19 | H44 | 1.081716 |
| C20 | H45 | 1.091304 |
| C20 | H46 | 1.090046 |
| C20 | H47 | 1.091042 |
| C21 | C22 | 1.510415 |
| C21 | H49 | 1.097438 |
| C21 | H48 | 1.091047 |
| C22 | C24 | 1.391504 |
| C22 | C23 | 1.398776 |
| C23 | C26 | 1.480336 |
| C23 | C25 | 1.393761 |
| C24 | H50 | 1.084560 |
| C24 | C27 | 1.383675 |
| C25 | H51 | 1.082172 |
| C25 | C28 | 1.383703 |
| C26 | C29 | 1.470200 |
| C26 | C30 | 1.342407 |
| C27 | C28 | 1.385067 |
| C27 | H52 | 1.081817 |
| C28 | H53 | 1.081842 |
| C30 | H54 | 1.087859 |
| C31 | H56 | 1.087171 |
| C31 | H57 | 1.090586 |
| C31 | H55 | 1.090734 |
| C32 | H58 | 1.093191 |
| C32 | H59 | 1.087378 |
| C32 | H60 | 1.092761 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10377805 | Eh |
| Nuclear Repulsion | 3347.28556711 | Eh |
| Electronic Energy | -4806.38934516 | Eh |
| One Electron Energy | -8644.71857822 | Eh |
| Two Electron Energy | 3838.32923306 | Eh |
| Potential Energy | -2912.04012586 | Eh |
| Kinetic Energy | 1452.93634782 | Eh |
| Virial Ratio | 2.00424480 | |
| Dispersion correction | -0.035942061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.25964 | -29.50181 | -0.24217 |
| y | -16.40814 | 16.01318 | -0.39496 |
| z | 4.04485 | -3.05289 | 0.99196 |
| μ [Debye] | 2.78281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10377805 | Eh |
| Final Single Point Energy | -1459.13972011 | |
| Nuclear Repulsion | 3347.28556711 | Eh |
| Dispersion correction | -0.035942061 | Eh |
Report data
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